Molecule card · MolClass #9840
5771506
5771506: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 5771506HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9840
- InChIKey
- JEAWJOAWWCISHO-YFHOEESVSA-N
- Canonical SMILES
- O=NC=C1C=CC(=CN1)C(=O)NCC2CCCO2
- Standard InChI
- InChI=1S/C12H15N3O3/c16-12(14-8-11-2-1-5-18-11)9-3-4-10(7-15-17)13-6-9/h3-4,6-7,11,13H,1-2,5,8H2,(H,14,16)/b10-7-
- Stored Murcko scaffold
- O1CCCC1CN[CH]C=2C=C[CH]NC2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 249.266 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.179
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
HSP90 PPI Inhibition
Dataset #9 · 5771506